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All results from a given calculation for CH3CH2O (Ethoxy radical)

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-153.943069
Energy at 298.15K 
HF Energy-153.482817
Nuclear repulsion energy73.689556
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3171 3073 17.78      
2 A' 3076 2981 12.09      
3 A' 3011 2919 17.97      
4 A' 1490 1444 4.80      
5 A' 1416 1372 27.62      
6 A' 1392 1350 8.30      
7 A' 1358 1316 3.22      
8 A' 1113 1078 11.06      
9 A' 1071 1038 9.91      
10 A' 898 870 0.29      
11 A' 429 416 5.44      
12 A" 3183 3085 19.03      
13 A" 3054 2960 5.77      
14 A" 1478 1433 4.56      
15 A" 1256 1217 0.16      
16 A" 854 827 0.09      
17 A" 245 237 2.44      
18 A" 413i 401i 23.11      

Unscaled Zero Point Vibrational Energy (zpe) 14040.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 13608.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
ABC
1.29479 0.31669 0.28131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.057 -0.577 0.000
C2 0.000 0.521 0.000
O3 -1.313 0.064 0.000
H4 2.067 -0.138 0.000
H5 0.951 -1.210 0.892
H6 0.951 -1.210 -0.892
H7 0.097 1.190 0.879
H8 0.097 1.190 -0.879

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52462.45581.10111.09911.09912.19462.1946
C21.52461.39082.16942.16792.16791.10861.1086
O32.45581.39083.38632.74762.74762.00772.0077
H41.10112.16943.38631.78621.78622.53252.5325
H51.09912.16792.74761.78621.78452.54743.1028
H61.09912.16792.74761.78621.78453.10282.5474
H72.19461.10862.00772.53252.54743.10281.7583
H82.19461.10862.00772.53253.10282.54741.7583

picture of Ethoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 114.700 C1 C2 H7 111.928
C1 C2 H8 111.928 C2 C1 H4 110.381
C2 C1 H5 110.379 C2 C1 H6 110.379
O3 C2 H7 106.334 O3 C2 H8 106.334
H4 C1 H5 108.552 H4 C1 H6 108.552
H5 C1 H6 108.537 H7 C2 H8 104.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability